
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-51
Date:   Thu Aug 17 14:13:35 2023
Arch:   x86_64
Pid:    549568
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/startfd/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.03 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 420.69 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
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    /         |                                                    |  
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  /           |                                                    |  
 *            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
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 |     /                                                    /         
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 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:17:36   -10.639362  +0.66  -2.84    -2.0000
iter:   2 14:19:12   -11.277902  -0.13  -3.49    -2.0000
iter:   3 14:20:51   -11.382830  -0.54  -4.62c   -2.0000
iter:   4 14:22:36   -11.538802  +0.04  -4.74c   -2.0000
iter:   5 14:24:21   -11.622583  +0.77  -4.52c   -2.0000
iter:   6 14:25:59   -11.746462  +1.33  -4.49c   -2.0000
iter:   7 14:27:36   -11.412673  +2.30  -4.68c   -2.0000
iter:   8 14:29:05   -11.872793  +1.57  -4.80c   -2.0000
iter:   9 14:30:20   -11.979901  +0.03  -4.47c   -2.0000
iter:  10 14:31:48   -11.989272  -0.22  -4.85c   -2.0000
iter:  11 14:33:08   -11.984835  +0.65  -4.62c   -2.0000
iter:  12 14:34:49   -11.869518  +1.67  -4.39c   -2.0000
iter:  13 14:36:09   -12.003304  -0.23  -4.75c   -2.0000
iter:  14 14:37:22   -12.005166  +0.03  -4.39c   -2.0000
iter:  15 14:38:43   -12.004956c +0.34  -5.04c   -2.0000
iter:  16 14:40:25   -11.960335  +1.28  -4.44c   -2.0000
iter:  17 14:41:45   -12.012238  -0.48  -4.91c   -2.0000
iter:  18 14:42:47   -12.013426  -1.33  -4.21c   -2.0000
iter:  19 14:44:09   -12.013130c -0.47  -4.77c   -2.0000
iter:  20 14:45:31   -12.009724c +0.21  -4.92c   -2.0000
iter:  21 14:46:54   -12.014038  -0.69  -4.55c   -2.0000
iter:  22 14:48:18   -12.014636  -1.43  -4.73c   -2.0000
iter:  23 14:49:32   -12.014872c -1.69  -4.72c   -2.0000
iter:  24 14:50:48   -12.014532c -0.74  -3.83    -2.0000
iter:  25 14:52:10   -12.014436c -0.65  -4.50c   -2.0000
iter:  26 14:53:11   -12.015070c -1.94  -4.98c   -2.0000
iter:  27 14:54:12   -12.015104c -2.33  -4.50c   -2.0000
iter:  28 14:55:27   -12.015110c -2.01  -4.29c   -2.0000
iter:  29 14:56:43   -12.014998c -1.26  -4.77c   -2.0000
iter:  30 14:57:10   -12.015142c -2.59  -4.21c   -2.0000
iter:  31 14:58:05   -12.015150c -3.54  -4.52c   -2.0000
iter:  32 14:58:31   -12.015150c -3.06  -4.37c   -2.0000
iter:  33 14:58:59   -12.015144c -2.50  -4.17c   -2.0000
iter:  34 14:59:24   -12.015149c -2.74  -4.21c   -2.0000
iter:  35 14:59:51   -12.015154c -3.87  -4.88c   -2.0000
iter:  36 15:00:18   -12.015154c -3.76  -4.87c   -2.0000
iter:  37 15:01:27   -12.015154c -3.74  -4.12c   -2.0000
iter:  38 15:01:54   -12.015152c -3.03  -4.23c   -2.0000
iter:  39 15:02:20   -12.015153c -3.18  -4.72c   -2.0000
iter:  40 15:02:48   -12.015155c -4.03  -4.97c   -2.0000
iter:  41 15:03:15   -12.015155c -4.57  -4.81c   -2.0000
iter:  42 15:04:30   -12.015155c -3.70  -4.67c   -2.0000
iter:  43 15:05:47   -12.015153c -3.00  -4.41c   -2.0000
iter:  44 15:06:15   -12.015155c -3.62  -4.81c   -2.0000
iter:  45 15:06:40   -12.015156c -3.89  -4.93c   -2.0000
iter:  46 15:07:09   -12.015156c -3.48  -4.34c   -2.0000
iter:  47 15:07:36   -12.015156c -3.56  -4.72c   -2.0000
iter:  48 15:08:02   -12.015156c -4.08  -5.26c   -2.0000
iter:  49 15:09:18   -12.015157c -4.86  -4.39c   -2.0000
iter:  50 15:10:32   -12.015151c -2.77  -3.90    -2.0000
iter:  51 15:11:48   -12.015156c -3.40  -5.11c   -2.0000
iter:  52 15:12:15   -12.015153c -2.82  -4.99c   -2.0000
iter:  53 15:12:41   -12.015157c -4.89  -5.06c   -2.0000
iter:  54 15:13:08   -12.015157c -5.75  -5.47c   -2.0000
iter:  55 15:13:35   -12.015157c -3.97  -4.72c   -2.0000
iter:  56 15:14:03   -12.015157c -4.04  -4.89c   -2.0000
iter:  57 15:14:30   -12.015155c -3.04  -4.52c   -2.0000
iter:  58 15:14:56   -12.015157c -5.26  -5.11c   -2.0000
iter:  59 15:15:22   -12.015157c -6.03  -5.80c   -2.0000
iter:  60 15:15:50   -12.015157c -5.07  -5.10c   -2.0000
iter:  61 15:16:18   -12.015157c -3.77  -5.02c   -2.0000
iter:  62 15:16:46   -12.015157c -4.79  -5.71c   -2.0000
iter:  63 15:17:12   -12.015157c -6.25  -5.39c   -2.0000
iter:  64 15:17:39   -12.015157c -4.93  -5.07c   -2.0000
iter:  65 15:18:05   -12.015157c -4.80  -5.06c   -2.0000
iter:  66 15:18:32   -12.015156c -3.38  -4.61c   -2.0000
iter:  67 15:19:00   -12.015157c -5.24  -5.44c   -2.0000
iter:  68 15:19:27   -12.015157c -6.19  -5.80c   -2.0000
iter:  69 15:19:53   -12.015157c -4.82  -5.17c   -2.0000
iter:  70 15:20:19   -12.015157c -4.59  -5.10c   -2.0000
iter:  71 15:20:46   -12.015157c -3.65  -4.69c   -2.0000
iter:  72 15:21:12   -12.015157c -5.72  -5.50c   -2.0000
iter:  73 15:21:38   -12.015157c -5.40  -5.69c   -2.0000
iter:  74 15:22:04   -12.015157c -4.75  -5.07c   -2.0000
iter:  75 15:22:31   -12.015157c -4.37  -4.94c   -2.0000
iter:  76 15:22:59   -12.015157c -4.63  -4.73c   -2.0000
iter:  77 15:23:24   -12.015157c -5.76  -5.32c   -2.0000
iter:  78 15:24:24   -12.015157c -4.84  -5.12c   -2.0000
iter:  79 15:24:50   -12.015157c -4.49  -4.88c   -2.0000
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iter: 332 18:34:28   -12.015154c -3.21  -4.93c   -2.0000
iter: 333 18:35:48   -12.015157c -4.01  -4.44c   -2.0000
iter: 334 18:36:15   -12.015155c -3.07  -4.62c   -2.0000
iter: 335 18:36:41   -12.015157c -4.16  -5.07c   -2.0000
iter: 336 18:37:56   -12.015157c -5.23  -4.46c   -2.0000
iter: 337 18:38:21   -12.015157c -5.09  -4.82c   -2.0000
iter: 338 18:39:45   -12.015154c -3.17  -4.29c   -2.0000
iter: 339 18:41:08   -12.015157c -3.83  -5.09c   -2.0000
iter: 340 18:41:35   -12.015156c -3.24  -4.73c   -2.0000
iter: 341 18:42:01   -12.015157c -4.69  -5.56c   -2.0000
iter: 342 18:42:28   -12.015157c -6.33  -5.03c   -2.0000
iter: 343 18:43:52   -12.015157c -4.30  -4.75c   -2.0000
iter: 344 18:44:19   -12.015157c -4.99  -4.66c   -2.0000
iter: 345 18:45:48   -12.015149c -3.13  -4.61c   -2.0000
iter: 346 18:47:17   -12.015157c -4.92  -4.81c   -2.0000
iter: 347 18:47:44   -12.015156c -3.47  -4.59c   -2.0000
iter: 348 18:49:07   -12.015156c -3.51  -4.74c   -2.0000
iter: 349 18:50:25   -12.015157c -5.62  -4.51c   -2.0000
iter: 350 18:50:53   -12.015157c -4.58  -4.57c   -2.0000
iter: 351 18:52:22   -12.015150c -2.95  -4.78c   -2.0000
iter: 352 18:53:46   -12.015157c -4.49  -4.24c   -2.0000
iter: 353 18:55:08   -12.015155c -3.09  -4.59c   -2.0000
iter: 354 18:55:35   -12.015157c -4.10  -5.08c   -2.0000
iter: 355 18:56:03   -12.015157c -4.92  -4.92c   -2.0000
iter: 356 18:57:28   -12.015156c -3.79  -4.43c   -2.0000
iter: 357 18:58:53   -12.015157c -5.28  -4.50c   -2.0000
iter: 358 18:59:20   -12.015157c -4.90  -4.72c   -2.0000
iter: 359 19:00:53   -12.015154c -4.65  -4.66c   -2.0000
iter: 360 19:02:16   -12.015157c -4.64  -4.25c   -2.0000
iter: 361 19:03:38   -12.015156c -3.17  -4.52c   -2.0000
iter: 362 19:04:05   -12.015157c -3.69  -4.96c   -2.0000
iter: 363 19:05:05   -12.015157c -4.62  -4.55c   -2.0000
iter: 364 19:06:22   -12.015157c -4.78  -4.56c   -2.0000
iter: 365 19:07:17   -12.015157c -4.81  -3.62    -2.0000
iter: 366 19:08:59   -12.015057c -2.91  -4.37c   -2.0000
iter: 367 19:10:43   -12.015157c -3.84  -4.35c   -2.0000
iter: 368 19:11:09   -12.015149c -2.50  -4.63c   -2.0000
iter: 369 19:12:16   -12.015157c -4.42  -4.75c   -2.0000
iter: 370 19:12:44   -12.015157c -5.31  -5.32c   -2.0000
iter: 371 19:13:10   -12.015157c -5.10  -5.61c   -2.0000
iter: 372 19:13:36   -12.015157c -5.00  -4.74c   -2.0000
iter: 373 19:14:04   -12.015157c -4.46  -4.90c   -2.0000
iter: 374 19:15:28   -12.015157c -5.36  -4.54c   -2.0000
iter: 375 19:15:56   -12.015157c -4.18  -4.75c   -2.0000
iter: 376 19:17:25   -12.015150c -2.71  -4.80c   -2.0000
iter: 377 19:18:47   -12.015157c -4.10  -4.08c   -2.0000
iter: 378 19:19:13   -12.015157c -3.62  -4.67c   -2.0000
iter: 379 19:20:35   -12.015157c -4.16  -4.44c   -2.0000
iter: 380 19:21:02   -12.015157c -4.65  -4.89c   -2.0000
iter: 381 19:22:23   -12.015157c -3.81  -4.35c   -2.0000
iter: 382 19:22:49   -12.015157c -6.04  -4.61c   -2.0000
iter: 383 19:24:11   -12.015156c -3.90  -4.22c   -2.0000
iter: 384 19:25:33   -12.015157c -4.87  -4.51c   -2.0000
iter: 385 19:25:59   -12.015157c -3.68  -4.85c   -2.0000
iter: 386 19:26:27   -12.015157c -4.67  -5.04c   -2.0000
iter: 387 19:27:42   -12.015157c -5.63  -4.46c   -2.0000
iter: 388 19:28:09   -12.015157c -5.20  -5.00c   -2.0000
iter: 389 19:29:25   -12.015155c -3.24  -4.33c   -2.0000
iter: 390 19:30:48   -12.015157c -4.19  -4.56c   -2.0000
iter: 391 19:31:14   -12.015157c -3.96  -5.02c   -2.0000
iter: 392 19:31:41   -12.015157c -5.53  -6.16c   -2.0000
iter: 393 19:32:08   -12.015157c -6.85  -5.49c   -2.0000
iter: 394 19:32:36   -12.015157c -5.58  -5.27c   -2.0000
iter: 395 19:33:03   -12.015157c -4.99  -5.04c   -2.0000
iter: 396 19:34:26   -12.015157c -4.46  -4.42c   -2.0000
iter: 397 19:34:52   -12.015157c -5.01  -4.60c   -2.0000
iter: 398 19:36:33   -12.015110c -2.10  -4.85c   -2.0000
iter: 399 19:38:16   -12.015156c -3.25  -4.90c   -2.0000
iter: 400 19:39:31   -12.015147c -2.40  -4.40c   -2.0000
iter: 401 19:39:58   -12.015157c -6.69  -4.79c   -2.0000
iter: 402 19:41:00   -12.015157c -5.26  -4.52c   -2.0000
iter: 403 19:41:26   -12.015157c -5.23  -4.91c   -2.0000
iter: 404 19:42:48   -12.015157c -4.83  -4.53c   -2.0000
iter: 405 19:43:56   -12.015157c -5.43  -4.70c   -2.0000
iter: 406 19:45:16   -12.015155c -3.31  -4.07c   -2.0000
iter: 407 19:46:37   -12.015157c -3.66  -4.31c   -2.0000
iter: 408 19:47:52   -12.015156c -3.27  -4.40c   -2.0000
iter: 409 19:48:52   -12.015157c -6.08  -4.64c   -2.0000
iter: 410 19:50:14   -12.015157c -4.03  -4.56c   -2.0000
iter: 411 19:51:16   -12.015157c -5.37  -4.84c   -2.0000
iter: 412 19:52:38   -12.015154c -3.10  -4.23c   -2.0000
iter: 413 19:54:00   -12.015157c -5.67  -4.18c   -2.0000
iter: 414 19:54:56   -12.015157c -4.67  -4.23c   -2.0000
iter: 415 19:56:18   -12.015156c -3.97  -4.56c   -2.0000
iter: 416 19:57:40   -12.015157c -5.58  -4.44c   -2.0000
iter: 417 19:58:33   -12.015157c -4.39  -4.15c   -2.0000
iter: 418 19:59:56   -12.015157c -4.05  -4.60c   -2.0000
iter: 419 20:01:18   -12.015157c -5.93  -4.53c   -2.0000
iter: 420 20:02:13   -12.015157c -4.91  -4.08c   -2.0000
iter: 421 20:03:54   -12.015152c -3.38  -5.06c   -2.0000
iter: 422 20:05:38   -12.015157c -5.86  -4.25c   -2.0000
iter: 423 20:06:32   -12.015157c -4.33  -4.11c   -2.0000
iter: 424 20:08:16   -12.015132c -2.19  -4.30c   -2.0000
iter: 425 20:10:00   -12.015157c -5.28  -4.01c   -2.0000
iter: 426 20:10:57   -12.015157c -4.75  -4.12c   -2.0000
iter: 427 20:12:13   -12.015157c -6.01  -4.68c   -2.0000
iter: 428 20:12:40   -12.015157c -5.53  -5.33c   -2.0000
iter: 429 20:13:48   -12.015156c -3.28  -4.89c   -2.0000
iter: 430 20:14:49   -12.015157c -4.43  -4.87c   -2.0000
iter: 431 20:15:44   -12.015157c -6.46  -6.14c   -2.0000
iter: 432 20:16:58   -12.015157c -4.18  -4.37c   -2.0000
iter: 433 20:17:52   -12.015157c -7.11  -4.02c   -2.0000
iter: 434 20:18:19   -12.015157c -6.09  -5.32c   -2.0000
iter: 435 20:19:28   -12.015156c -3.27  -4.81c   -2.0000
iter: 436 20:20:23   -12.015157c -4.19  -3.21    -2.0000
iter: 437 20:20:50   -12.015157c -6.02  -4.95c   -2.0000
iter: 438 20:21:50   -12.015157c -5.73  -4.87c   -2.0000
iter: 439 20:22:17   -12.015157c -5.67  -5.10c   -2.0000
iter: 440 20:22:43   -12.015156c -3.18  -4.86c   -2.0000
iter: 441 20:23:10   -12.015157c -4.67  -5.38c   -2.0000
iter: 442 20:23:36   -12.015157c -5.97  -5.60c   -2.0000
iter: 443 20:24:03   -12.015157c -5.31  -5.17c   -2.0000
iter: 444 20:24:30   -12.015157c -5.42  -5.34c   -2.0000
iter: 445 20:24:56   -12.015157c -4.97  -5.15c   -2.0000
iter: 446 20:25:23   -12.015157c -4.58  -5.27c   -2.0000
iter: 447 20:25:50   -12.015157c -5.43  -5.66c   -2.0000
iter: 448 20:26:17   -12.015157c -5.24  -5.35c   -2.0000
iter: 449 20:27:27   -12.015157c -4.74  -4.64c   -2.0000
iter: 450 20:27:54   -12.015157c -5.09  -5.48c   -2.0000
iter: 451 20:28:20   -12.015157c -5.12  -4.83c   -2.0000
iter: 452 20:28:47   -12.015157c -4.43  -5.17c   -2.0000
iter: 453 20:29:41   -12.015157c -5.10  -3.70    -2.0000
iter: 454 20:30:09   -12.015157c -5.23  -5.10c   -2.0000
iter: 455 20:30:34   -12.015157c -4.24  -4.99c   -2.0000
iter: 456 20:31:00   -12.015157c -5.66  -5.70c   -2.0000
iter: 457 20:31:27   -12.015157c -5.52  -5.86c   -2.0000
iter: 458 20:31:55   -12.015157c -5.02  -5.39c   -2.0000
iter: 459 20:32:21   -12.015157c -4.13  -5.58c   -2.0000
iter: 460 20:32:48   -12.015157c -5.34  -6.01c   -2.0000
iter: 461 20:33:18   -12.015157c -6.58  -5.96c   -2.0000
iter: 462 20:33:45   -12.015157c -4.95  -5.50c   -2.0000
iter: 463 20:34:12   -12.015157c -4.84  -5.51c   -2.0000
iter: 464 20:34:40   -12.015157c -4.63  -5.26c   -2.0000
iter: 465 20:35:07   -12.015157c -4.60  -5.34c   -2.0000
iter: 466 20:35:34   -12.015157c -5.60  -5.85c   -2.0000
iter: 467 20:36:01   -12.015157c -5.62  -5.48c   -2.0000
iter: 468 20:36:28   -12.015157c -5.10  -5.30c   -2.0000
iter: 469 20:36:55   -12.015157c -4.22  -4.79c   -2.0000
iter: 470 20:38:09   -12.015157c -4.05  -4.79c   -2.0000
iter: 471 20:38:36   -12.015157c -4.89  -4.60c   -2.0000
iter: 472 20:40:05   -12.015155c -3.41  -4.71c   -2.0000
iter: 473 20:41:27   -12.015157c -3.93  -4.31c   -2.0000
iter: 474 20:41:54   -12.015155c -2.97  -4.54c   -2.0000
iter: 475 20:42:20   -12.015157c -4.35  -5.22c   -2.0000
iter: 476 20:43:34   -12.015157c -5.23  -4.43c   -2.0000
iter: 477 20:44:01   -12.015157c -5.24  -4.85c   -2.0000
iter: 478 20:45:22   -12.015157c -4.08  -4.80c   -2.0000
iter: 479 20:46:37   -12.015157c -4.59  -4.41c   -2.0000
iter: 480 20:47:04   -12.015156c -3.53  -4.80c   -2.0000
iter: 481 20:47:30   -12.015157c -4.49  -5.20c   -2.0000
iter: 482 20:47:57   -12.015157c -5.27  -4.72c   -2.0000
iter: 483 20:49:18   -12.015157c -3.98  -4.38c   -2.0000
iter: 484 20:49:44   -12.015157c -4.44  -4.50c   -2.0000
iter: 485 20:51:18   -12.015140c -2.57  -4.48c   -2.0000
iter: 486 20:52:52   -12.015157c -4.42  -4.63c   -2.0000
iter: 487 20:53:18   -12.015155c -3.07  -4.43c   -2.0000
iter: 488 20:54:33   -12.015156c -3.51  -4.28c   -2.0000
iter: 489 20:54:59   -12.015157c -3.78  -4.57c   -2.0000
iter: 490 20:56:20   -12.015155c -3.20  -4.39c   -2.0000
iter: 491 20:56:46   -12.015157c -4.76  -4.43c   -2.0000
iter: 492 20:58:17   -12.015151c -2.81  -4.79c   -2.0000
iter: 493 20:59:37   -12.015157c -5.22  -4.35c   -2.0000
iter: 494 21:00:04   -12.015157c -4.81  -4.45c   -2.0000
iter: 495 21:01:42   -12.015150c -3.77  -4.48c   -2.0000
iter: 496 21:03:16   -12.015157c -4.66  -4.65c   -2.0000
iter: 497 21:04:29   -12.015156c -3.38  -4.47c   -2.0000
iter: 498 21:04:56   -12.015157c -3.77  -5.14c   -2.0000
iter: 499 21:05:23   -12.015157c -7.58c -5.27c   -2.0000

Occupied states converged after 2137 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:05:33  -12.796280     2.0e+00
iter:   2  21:05:45  -12.875090     1.4e+01
iter:   3  21:05:59  -12.890582     1.1e+02
iter:   4  21:06:13  -12.941188     1.1e+01
iter:   5  21:06:27  -12.945533     3.1e+01
iter:   6  21:06:40  -12.926461     4.9e+01
iter:   7  21:06:55  -12.799265     3.8e+02
iter:   8  21:07:08  -12.924705     2.8e+01
iter:   9  21:07:23  -12.921146     4.1e+01
iter:  10  21:07:36  -12.901785     1.1e+02
iter:  11  21:07:49  -12.949085     2.0e+01
iter:  12  21:08:03  -12.782544     5.5e+02
iter:  13  21:08:17  -12.990644     1.7e+01
iter:  14  21:08:31  -12.928381     2.3e+02
iter:  15  21:08:46  -12.982818     4.7e+01
iter:  16  21:09:01  -12.988829     2.8e+01
iter:  17  21:09:14  -12.994356     2.2e+01
iter:  18  21:09:28  -12.780495     6.4e+02
iter:  19  21:09:41  -12.938454     2.0e+02
iter:  20  21:09:56  -12.995442     3.6e+01
iter:  21  21:10:10  -13.001098     1.4e+00
iter:  22  21:10:23  -12.991725     1.7e+01
iter:  23  21:10:37  -12.865752     3.5e+02
iter:  24  21:10:51  -12.975523     2.9e+01
iter:  25  21:11:04  -12.969634     5.9e+01
iter:  26  21:11:17  -12.987467     1.5e+01
iter:  27  21:11:31  -12.983995     4.5e+01
iter:  28  21:11:45  -12.954757     1.4e+02
iter:  29  21:11:58  -12.998418     1.4e+01
iter:  30  21:12:12  -12.999618     6.3e+00
iter:  31  21:12:25  -12.998818     6.4e+00
iter:  32  21:12:38  -12.834926     4.8e+02
iter:  33  21:12:52  -12.992875     2.0e+01
iter:  34  21:13:05  -13.000768     9.6e-01
iter:  35  21:13:19  -13.000112     2.9e+00
iter:  36  21:13:33  -13.000136     3.2e+00
iter:  37  21:13:46  -12.791142     6.2e+02
iter:  38  21:13:59  -12.992669     2.6e+01
iter:  39  21:14:13  -13.001976     5.3e-01
iter:  40  21:14:27  -13.002345     3.3e-01
iter:  41  21:14:41  -12.973727     7.6e+01
iter:  42  21:14:55  -12.997149     1.0e+01
iter:  43  21:15:08  -13.001218     5.0e-01
iter:  44  21:15:22  -13.001325     7.7e-01
iter:  45  21:15:36  -12.999197     4.5e+00
iter:  46  21:15:50  -12.986498     3.8e+01
iter:  47  21:16:03  -12.998778     1.4e+00
iter:  48  21:16:17  -12.999655     9.5e-01
iter:  49  21:16:31  -12.999112     2.3e+00
iter:  50  21:16:44  -12.991209     2.3e+01
iter:  51  21:16:58  -12.999672     8.4e-01
iter:  52  21:17:10  -12.999988     8.7e-02
iter:  53  21:17:24  -12.999316     1.5e+00
iter:  54  21:17:38  -12.998861     2.0e+00
iter:  55  21:17:53  -12.994979     1.1e+01
iter:  56  21:18:07  -12.998315     6.7e-01
iter:  57  21:18:21  -12.998814     2.5e-01
iter:  58  21:18:35  -12.996809     6.3e+00
iter:  59  21:18:48  -12.998880     2.9e-01
iter:  60  21:19:02  -12.998795     5.1e-01
iter:  61  21:19:15  -12.998823     4.9e-01
iter:  62  21:19:28  -12.989992     2.5e+01
iter:  63  21:19:42  -12.998574     7.7e-01
iter:  64  21:19:55  -12.998830     7.8e-02
iter:  65  21:20:09  -12.998348     1.3e+00
iter:  66  21:20:22  -12.998327     1.1e+00
iter:  67  21:20:36  -12.989325     2.4e+01
iter:  68  21:20:50  -12.998466     3.9e-01
iter:  69  21:21:04  -12.998611     8.4e-02
iter:  70  21:21:18  -12.998557     2.6e-01
iter:  71  21:21:32  -12.998428     2.9e-01
iter:  72  21:21:45  -12.998322     4.7e-01
iter:  73  21:21:59  -12.998099     1.0e+00
iter:  74  21:22:13  -12.998033     1.1e+00
iter:  75  21:22:26  -12.998404     1.4e-01
iter:  76  21:22:40  -12.998381     3.0e-01
iter:  77  21:22:54  -12.998434     2.3e-01
iter:  78  21:23:08  -12.997963     1.3e+00
iter:  79  21:23:22  -12.998275     4.0e-01
iter:  80  21:23:36  -12.998212     5.6e-01
iter:  81  21:23:49  -12.998147     4.5e-01
iter:  82  21:24:02  -12.998251     9.3e-02
iter:  83  21:24:16  -12.998186     2.4e-01
iter:  84  21:24:30  -12.997144     2.8e+00
iter:  85  21:24:43  -12.998169     1.6e-01
iter:  86  21:24:58  -12.998228     2.2e-02
iter:  87  21:25:13  -12.998214     6.3e-02
iter:  88  21:25:26  -12.997727     1.5e+00
iter:  89  21:25:40  -12.998179     2.3e-01
iter:  90  21:25:53  -12.998233     1.0e-01
iter:  91  21:26:06  -12.998152     3.3e-01
iter:  92  21:26:20  -12.997787     1.3e+00
iter:  93  21:26:34  -12.998129     2.5e-01
iter:  94  21:26:48  -12.998205     4.7e-02
iter:  95  21:27:01  -12.998154     1.6e-01
iter:  96  21:27:15  -12.998130     1.6e-01
iter:  97  21:27:29  -12.995707     6.6e+00
iter:  98  21:27:41  -12.998094     1.3e-01
iter:  99  21:27:56  -12.998158     1.7e-02
iter: 100  21:28:10  -12.998069     2.7e-01
iter: 101  21:28:23  -12.998031     3.7e-01
iter: 102  21:28:36  -12.998123     3.7e-02
iter: 103  21:28:49  -12.998139     1.1e-02
iter: 104  21:29:03  -12.998056     1.9e-01
iter: 105  21:29:18  -12.997816     7.9e-01
iter: 106  21:29:32  -12.997999     2.7e-01
iter: 107  21:29:44  -12.998043     5.1e-02
iter: 108  21:29:58  -12.997987     1.1e-01
iter: 109  21:30:11  -12.997381     1.6e+00
iter: 110  21:30:25  -12.996876     2.4e+00
iter: 111  21:30:38  -12.997818     7.4e-02
iter: 112  21:30:52  -12.997796     1.9e-01
iter: 113  21:31:06  -12.997755     2.1e-01
iter: 114  21:31:20  -12.994895     7.1e+00
iter: 115  21:31:34  -12.997502     5.0e-01
iter: 116  21:31:48  -12.997672     2.5e-02
iter: 117  21:32:01  -12.997306     7.4e-01
iter: 118  21:32:16  -12.996892     1.5e+00
iter: 119  21:32:30  -12.995743     3.9e+00
iter: 120  21:32:43  -12.996858     3.6e-01
iter: 121  21:32:57  -12.996876     2.3e-01
iter: 122  21:33:10  -12.996011     1.8e+00
iter: 123  21:33:24  -12.995331     2.4e+00
iter: 124  21:33:38  -12.990737     1.2e+01
iter: 125  21:33:51  -12.994589     2.9e-01
iter: 126  21:34:05  -12.993610     3.6e+00
iter: 127  21:34:18  -12.991992     4.7e+00
iter: 128  21:34:32  -12.992643     1.7e+00
iter: 129  21:34:45  -12.992430     2.7e+00
iter: 130  21:34:58  -12.953811     9.7e+01
iter: 131  21:35:11  -12.980033     2.5e+01
iter: 132  21:35:25  -12.988613     5.4e+00
iter: 133  21:35:39  -12.990955     7.8e-01
iter: 134  21:35:53  -12.989434     2.7e+00
iter: 135  21:36:07  -12.984055     1.5e+01
iter: 136  21:36:22  -12.989330     5.8e-01
iter: 137  21:36:36  -12.988333     2.5e+00
iter: 138  21:36:49  -12.986224     6.0e+00
iter: 139  21:37:02  -12.968301     5.1e+01
iter: 140  21:37:16  -12.975090     2.4e+01
iter: 141  21:37:30  -12.983598     1.9e+00
iter: 142  21:37:44  -12.983838     2.7e+00
iter: 143  21:37:58  -12.983941     1.0e+00
iter: 144  21:38:11  -12.972231     2.9e+01
iter: 145  21:38:25  -12.982604     9.5e-01
iter: 146  21:38:38  -12.982946     2.8e-01
iter: 147  21:38:52  -12.982058     1.3e+00
iter: 148  21:39:05  -12.962110     5.3e+01
iter: 149  21:39:19  -12.978589     6.8e+00
iter: 150  21:39:34  -12.980852     5.8e-01
iter: 151  21:39:46  -12.979226     3.4e+00
iter: 152  21:39:59  -12.977346     6.6e+00
iter: 153  21:40:12  -12.977048     3.2e+00
iter: 154  21:40:27  -12.978408     3.2e-01
iter: 155  21:40:40  -12.978303     8.7e-01
iter: 156  21:40:55  -12.977993     1.1e+00
iter: 157  21:41:08  -12.956043     5.7e+01
iter: 158  21:41:22  -12.976319     2.2e+00
iter: 159  21:41:35  -12.977045     1.7e-01
iter: 160  21:41:50  -12.975002     4.2e+00
iter: 161  21:42:03  -12.974252     4.6e+00
iter: 162  21:42:18  -12.971626     8.9e+00
iter: 163  21:42:31  -12.974827     8.4e-02
iter: 164  21:42:45  -12.974430     1.3e+00
iter: 165  21:42:59  -12.973718     2.1e+00
iter: 166  21:43:12  -12.966455     1.8e+01
iter: 167  21:43:25  -12.971648     2.4e+00
iter: 168  21:43:40  -12.971939     1.3e+00
iter: 169  21:43:53  -12.970853     5.7e-01
iter: 170  21:44:07  -12.957802     3.7e+01
iter: 171  21:44:20  -12.965935     1.1e+01
iter: 172  21:44:34  -12.968083     1.7e+00
iter: 173  21:44:48  -12.966894     3.5e+00
iter: 174  21:45:01  -12.964517     6.8e+00
iter: 175  21:45:15  -12.952173     3.4e+01
iter: 176  21:45:28  -12.965176     2.0e+00
iter: 177  21:45:41  -12.965902     1.6e-01
iter: 178  21:45:55  -12.964103     3.2e+00
iter: 179  21:46:08  -12.962725     5.1e+00
iter: 180  21:46:21  -12.954960     2.4e+01
iter: 181  21:46:35  -12.963315     2.5e-01
iter: 182  21:46:49  -12.963474     1.2e-01
iter: 183  21:47:03  -12.962878     1.2e+00
iter: 184  21:47:16  -12.961234     4.4e+00
iter: 185  21:47:30  -12.962092     1.6e-01
iter: 186  21:47:44  -12.961786     6.4e-02
iter: 187  21:47:57  -12.959188     5.7e+00
iter: 188  21:48:11  -12.960893     1.8e-01
iter: 189  21:48:25  -12.961089     1.9e-02
iter: 190  21:48:38  -12.961203     2.0e-01
iter: 191  21:48:52  -12.959021     6.7e+00
iter: 192  21:49:05  -12.960697     1.2e+00
iter: 193  21:49:20  -12.960593     4.2e-01
iter: 194  21:49:34  -12.960276     5.2e-01
iter: 195  21:49:47  -12.958069     5.4e+00
iter: 196  21:50:02  -12.957749     5.7e+00
iter: 197  21:50:16  -12.959902     1.5e-01
iter: 198  21:50:29  -12.959954     1.9e-02
iter: 199  21:50:43  -12.959729     2.0e-01
iter: 200  21:50:56  -12.958414     3.4e+00
iter: 201  21:51:09  -12.959370     4.0e-01
iter: 202  21:51:23  -12.959416     2.6e-02
iter: 203  21:51:36  -12.959259     1.3e-01
iter: 204  21:51:50  -12.959014     4.1e-01
iter: 205  21:52:04  -12.958834     1.1e-01
iter: 206  21:52:18  -12.958898     1.8e-02
iter: 207  21:52:31  -12.958945     4.9e-02
iter: 208  21:52:44  -12.958871     4.1e-01
iter: 209  21:52:57  -12.958179     2.7e+00
iter: 210  21:53:10  -12.959057     3.2e-02
iter: 211  21:53:25  -12.959009     2.3e-01
iter: 212  21:53:39  -12.958819     9.1e-01
iter: 213  21:53:53  -12.958654     1.4e+00
iter: 214  21:54:06  -12.959050     3.2e-01
iter: 215  21:54:21  -12.959157     3.2e-02
iter: 216  21:54:34  -12.959152     5.9e-02
iter: 217  21:54:48  -12.958627     1.7e+00
iter: 218  21:55:01  -12.959066     3.6e-01
iter: 219  21:55:14  -12.959184     7.3e-02
iter: 220  21:55:28  -12.959154     2.6e-01
iter: 221  21:55:42  -12.959149     4.1e-01
iter: 222  21:55:55  -12.958718     1.6e+00
iter: 223  21:56:09  -12.959289     9.9e-02
iter: 224  21:56:22  -12.959295     8.6e-02
iter: 225  21:56:36  -12.959231     2.3e-01
iter: 226  21:56:48  -12.959126     4.5e-01
iter: 227  21:57:03  -12.959047     5.9e-01
iter: 228  21:57:16  -12.959251     2.6e-02
iter: 229  21:57:30  -12.959232     1.2e-01
iter: 230  21:57:44  -12.959207     2.6e-01
iter: 231  21:57:58  -12.958783     1.5e+00
iter: 232  21:58:12  -12.959334     4.1e-02
iter: 233  21:58:25  -12.959357     2.3e-02
iter: 234  21:58:38  -12.959348     1.1e-01
iter: 235  21:58:52  -12.959151     7.4e-01
iter: 236  21:59:06  -12.959378     5.7e-02
iter: 237  21:59:20  -12.959395     6.3e-03
iter: 238  21:59:35  -12.959384     2.4e-02
iter: 239  21:59:49  -12.959335     1.2e-01
iter: 240  22:00:02  -12.959361     3.7e-02
iter: 241  22:00:17  -12.959375     1.1e-03
iter: 242  22:00:30  -12.959376     4.4e-03
iter: 243  22:00:46  -12.959377     2.0e-02
iter: 244  22:00:59  -12.959368     5.7e-02
iter: 245  22:01:13  -12.959390     1.3e-03
iter: 246  22:01:27  -12.959389     3.1e-03
iter: 247  22:01:41  -12.959386     5.4e-03
iter: 248  22:01:55  -12.959335     1.2e-01
iter: 249  22:02:09  -12.959375     8.5e-03
iter: 250  22:02:24  -12.959378     1.1e-03
iter: 251  22:02:38  -12.959375     6.6e-03
iter: 252  22:02:53  -12.959377     1.2e-02
iter: 253  22:03:06  -12.959383     1.1e-02
iter: 254  22:03:19  -12.959387     4.0e-04

Unoccupied orbitals converged after 254 iterations

Converged after 499 iterations.

Dipole moment: (0.000159, 0.455238, 0.323841) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489231)
   1 H  ( 0.000000,  0.000000, -0.000587)
   2 H  ( 0.000000,  0.000000, -0.008057)
   3 H  ( 0.000000,  0.000000, -0.008058)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +18.036139
Potential:      -17.454676
External:        +0.000000
XC:             -12.846716
Entropy (-ST):   +0.000000
Local:           +0.250095
SIC:             +0.000000
--------------------------
Free energy:    -12.015157
Extrapolated:   -12.015157

Spin contamination: 0.017099 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.87053    1.00000    -27.10897    1.00000
    1    -16.09146    1.00000    -16.60352    1.00000
    2    -15.73721    1.00000    -16.45351    1.00000
    3    -10.13114    0.00000    -13.69700    1.00000
    4     -2.08404    0.00000     -2.97599    0.00000
    5     -0.38556    0.00000     -1.60698    1.00000
    6      0.03659    0.00000     -1.21816    0.00000
    7      0.19460    0.00000     -0.76150    0.00000
    8      0.41342    0.00000     -0.40127    0.00000
    9      0.50970    0.00000     -0.39404    0.00000
   10      0.54745    0.00000     -0.18806    0.00000
   11      0.71732    0.00000     -0.09228    0.00000
   12      0.75124    0.00000      0.10291    0.00000
   13      0.80901    0.00000      0.11803    0.00000

Fermi level: inf

Writing to triplet.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.397     0.397   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.733     0.019   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.172     0.172   0.0% |
 Hartree integrate/restrict:                 0.253     0.253   0.0% |
 Poisson:                                    0.637     0.020   0.0% |
  Communicate from 1D:                       0.100     0.100   0.0% |
  Communicate from 2D:                       0.139     0.139   0.0% |
  Communicate to 1D:                         0.108     0.108   0.0% |
  Communicate to 2D:                         0.101     0.101   0.0% |
  FFT 1D:                                    0.053     0.053   0.0% |
  FFT 2D:                                    0.117     0.117   0.0% |
 XC 3D grid:                                 2.629     2.629   0.0% |
 vbar:                                       0.023     0.023   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               28180.030    47.339   0.2% |
 Apply hamiltonian:                          1.588     1.588   0.0% |
 Direct Minimisation step:               28123.649  1311.939   4.7% |-|
  Get Search Direction:                  11159.042 11159.042  39.6% |---------------|
  Gradient unoccupied orbitals:            464.978   117.901   0.4% |
   Apply hamiltonian:                      287.190   287.190   1.0% |
   Orthonormalize:                          59.887     0.152   0.0% |
    calc_s_matrix:                          11.705    11.705   0.0% |
    inverse-cholesky:                       22.126    22.126   0.1% |
    projections:                             0.063     0.063   0.0% |
    rotate_psi_s:                           25.841    25.841   0.1% |
  Inner loop:                            15061.134   607.750   2.2% ||
   Energy and gradients:                  3974.352    43.072   0.2% |
    Unitary gradients:                     385.479   385.479   1.4% ||
    e/g grid calculations:                3545.801    86.572   0.3% |
     Apply hamiltonian:                   3459.229  3459.229  12.3% |----|
   Unitary matrix:                           1.608     1.608   0.0% |
   Update Kohn-Sham energy:              10477.424     0.185   0.0% |
    Density:                               962.844     0.092   0.0% |
     Atomic density matrices:              206.749   206.749   0.7% |
     Mix:                                  637.668   637.668   2.3% ||
     Multipole moments:                     39.256    39.256   0.1% |
     Pseudo density:                        79.080    78.985   0.3% |
      Symmetrize density:                    0.095     0.095   0.0% |
    Hamiltonian:                          9514.394     6.606   0.0% |
     Atomic:                                 0.823     0.813   0.0% |
      XC Correction:                         0.010     0.010   0.0% |
     Calculate atomic Hamiltonians:          1.178     1.178   0.0% |
     Communicate:                          332.194   332.194   1.2% |
     Hartree integrate/restrict:           325.555   325.555   1.2% |
     New Kinetic Energy:                  1049.818  1049.818   3.7% ||
     Poisson:                             1355.145    91.461   0.3% |
      Communicate from 1D:                 216.483   216.483   0.8% |
      Communicate from 2D:                 213.543   213.543   0.8% |
      Communicate to 1D:                   213.561   213.561   0.8% |
      Communicate to 2D:                   229.418   229.418   0.8% |
      FFT 1D:                              121.192   121.192   0.4% |
      FFT 2D:                              269.488   269.488   1.0% |
     XC 3D grid:                          6423.076  6423.076  22.8% |--------|
     vbar:                                  20.000    20.000   0.1% |
  Orthonormalize:                          126.557     0.265   0.0% |
   calc_s_matrix:                           22.928    22.928   0.1% |
   inverse-cholesky:                        50.433    50.433   0.2% |
   projections:                              0.208     0.208   0.0% |
   rotate_psi_s:                            52.724    52.724   0.2% |
 Inner loop:                                 7.138     0.638   0.0% |
  Energy and gradients:                      1.878     0.038   0.0% |
   Unitary gradients:                        0.126     0.126   0.0% |
   e/g grid calculations:                    1.714     0.046   0.0% |
    Apply hamiltonian:                       1.668     1.668   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.622     0.000   0.0% |
   Density:                                  0.357     0.000   0.0% |
    Atomic density matrices:                 0.048     0.048   0.0% |
    Mix:                                     0.276     0.276   0.0% |
    Multipole moments:                       0.003     0.003   0.0% |
    Pseudo density:                          0.030     0.030   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.265     0.002   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.153     0.153   0.0% |
    Hartree integrate/restrict:              0.125     0.125   0.0% |
    New Kinetic Energy:                      0.468     0.468   0.0% |
    Poisson:                                 0.561     0.047   0.0% |
     Communicate from 1D:                    0.103     0.103   0.0% |
     Communicate from 2D:                    0.067     0.067   0.0% |
     Communicate to 1D:                      0.088     0.088   0.0% |
     Communicate to 2D:                      0.082     0.082   0.0% |
     FFT 1D:                                 0.050     0.050   0.0% |
     FFT 2D:                                 0.124     0.124   0.0% |
    XC 3D grid:                              2.949     2.949   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.316     0.000   0.0% |
  Orthonormalize:                            0.316     0.000   0.0% |
   calc_s_matrix:                            0.054     0.054   0.0% |
   inverse-cholesky:                         0.076     0.076   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.185     0.185   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.427    15.427   0.1% |
-------------------------------------------------------------------
Total:                                             28199.589 100.0%

Memory usage: 1.82 GiB
Date: Thu Aug 17 22:03:35 2023
